N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide

C27H37ClN2O4 — CID 66726284

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1CN(C)CC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C27H37ClN2O4/c1-19(2)15-30(17-21-13-23(28)26-25(14-21)33-11-8-12-34-26)27(31)20(3)16-29(4)18-22-9-6-7-10-24(22)32-5/h6-7,9-10,13-14,19-20H,8,11-12,15-18H2,1-5H3
InChIKeyDLUJYGOFMYKNNA-UHFFFAOYSA-N
MW489.06 g/mol
LogP5.26
Rot. Bonds10

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 66726284) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID66726284
Molecular FormulaC27H37ClN2O4
Molecular Weight489.06 g/mol
Exact Mass488.24
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1CN(C)CC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C27H37ClN2O4/c1-19(2)15-30(17-21-13-23(28)26-25(14-21)33-11-8-12-34-26)27(31)20(3)16-29(4)18-22-9-6-7-10-24(22)32-5/h6-7,9-10,13-14,19-20H,8,11-12,15-18H2,1-5H3
InChIKeyDLUJYGOFMYKNNA-UHFFFAOYSA-N
XLogP5.26
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726333
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726441
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide
CID 46832403
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080481
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
CID 58080677
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
CID 58080508
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
CID 91052292
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549821
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide (CID 66726284) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide is COc1ccccc1CN(C)CC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is DLUJYGOFMYKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O4/c1-19(2)15-30(17-21-13-23(28)26-25(14-21)33-11-8-12-34-26)27(31)20(3)16-29(4)18-22-9-6-7-10-24(22)32-5/h6-7,9-10,13-14,19-20H,8,11-12,15-18H2,1-5H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 489.06 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 66726284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).